1-chloro-4-isothiocyanatobenzene

1-chloro-4-isothiocyanatobenzene

CAS: 2131-55-7

Formula: C7H4ClNS

SMILES: ClC1=CC=C(C=C1)N=C=S

IUPAC: 1-chloro-4-isothiocyanatobenzene

InChI: InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Composition: C (49.57%), H (2.38%), Cl (20.90%), N (8.26%), S (18.90%)

Molar Mass: 169.63

Atom Count: 14

Heavy Atom Count: 10

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	168.975298
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
InChIKey	MZZVFXMTZTVUFO-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.93
Topological Polar Surface Area	12.36
Polarizability	17.88
Ring Count	1
Rotatable Bond Count	1

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White crystalline, irritant

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